sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate

C9H6ClF3O5S — CID 174554315

IUPACsulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate
SMILESO=C(OCOS(=O)O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16)
InChIKeyBNHMQZIHBIKWGH-UHFFFAOYSA-N
MW318.66 g/mol
LogP2.63
Rot. Bonds4

About sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate

sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate (PubChem CID 174554315) has the molecular formula C9H6ClF3O5S and a molecular weight of 318.66 g/mol. Its IUPAC name is sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namesulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate
PubChem CID174554315
Molecular FormulaC9H6ClF3O5S
Molecular Weight318.66 g/mol
Exact Mass317.96
IUPAC Namesulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate
SMILESO=C(OCOS(=O)O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16)
InChIKeyBNHMQZIHBIKWGH-UHFFFAOYSA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate?
The IUPAC name of sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate (CID 174554315) is sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate?
The canonical SMILES for sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate is O=C(OCOS(=O)O)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate?
The InChIKey is BNHMQZIHBIKWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate?
sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate has a molecular weight of 318.66 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 174554315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).